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Valence states

Valence states are defined as the weighted average of all CSFs arising from an electronic configuration (occupation): (MO)n . This is identical to the average energy of all Slater determinants.

a = b = $\displaystyle {\frac{{2 n_{ir}(n-1)}}{{(2 n_{ir}-1)n}}}$    

This covers, e.g. the cases n = 1 and n = 2nir - 1 : p1 , p5 , d1 , d9 , etc, since there is only a single CSF which is identical to the average of configurations.



TURBOMOLE M